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81.
Kian-Tat Lim Sharon Brunett Mihail Iotov Richard B. McClurg Nagarajan Vaidehi Siddharth Dasgupta Stephen Taylor William A. Goddard 《Journal of computational chemistry》1997,18(4):501-521
We describe the implementation of the cell multipole method (CMM) in a complete molecular dynamics (MD) simulation program (MPSim) for massively parallel supercomputers. Tests are made of how the program scales with size (linearly) and with number of CPUs (nearly linearly) in applications involving up to 107 particles and up to 500 CPUs. Applications include estimating the surface tension of Ar and calculating the structure of rhinovirus 14 without requiring icosahedral symmetry. © 1997 by John Wiley & Sons, Inc. 相似文献
82.
Alexander G. Strikovsky Vadim V. Zharkov Mihail P. Letunovsky 《Macromolecular Symposia》1995,94(1):181-188
The equilibrium association of urethane groups in a series of 4, 4′ - diphenylmethane diisocyanate (MDI)/polypropylene oxide) (PPO) based poly(ether urethane) elastomers (PUE) was studied on the basis of IR-spectroscopy data. The concentration of associates containing 2,3 and 4 urethane groups is calculated, which permits immediate monitoring of changes in PUE mechanical properties using the model of a physically cross-linked polymer. 相似文献
83.
Lucian Gabriel Bahrin Alina Nicolescu Sergiu Shova Narcisa Laura Marangoci Lucian Mihail Birsa Laura Gabriela Sarbu 《Molecules (Basel, Switzerland)》2021,26(19)
Mesitylene was used as a core in seven new tritopic nitrogen containing linkers. Three of the linkers, each containing three nitrile groups, were obtained through Suzuki, Sonogashira and Heck-type coupling reactions. Next, these were converted to tetrazol-5-yl moieties by the cycloaddition of sodium azide to the nitrile functionalities. The last linker, containing three 1,2,3-triazol-4-yl moieties, was synthesized by the Huisgen cycloaddition of phenyl azide to the corresponding alkyne. The latter was obtained via a Corey–Fuchs reaction sequence from the previously reported formyl derivative. As the proof of concept for their potential in MOF design, one of the nitriles was used to build an Ag-based network. 相似文献
84.
Kristian Piscicchia Johann Marton Sergio Bartalucci Massimiliano Bazzi Sergio Bertolucci Mario Bragadireanu Michael Cargnelli Alberto Clozza Raffaele Del Grande Luca De Paolis Carlo Fiorini Carlo Guaraldo Mihail Iliescu Matthias Laubenstein Marco Miliucci Edoardo Milotti Fabrizio Napolitano Andreas Pichler Alessandro Scordo Hexi Shi Diana Laura Sirghi Florin Sirghi Laura Sperandio Oton Vazquez Doce Johann Zmeskal Catalina Curceanu 《Entropy (Basel, Switzerland)》2020,22(11)
The VIP collaboration is performing high sensitivity tests of the Pauli Exclusion Principle for electrons in the extremely low cosmic background environment of the underground Gran Sasso National Laboratory INFN (Italy). In particular, the VIP-2 Open Systems experiment was conceived to put strong constraints on those Pauli Exclusion Principle violation models which respect the so-called Messiah–Greenberg superselection rule. The experimental technique consists of introducing a direct current in a copper conductor, and searching for the X-rays emission coming from a forbidden atomic transition from the L shell to the K shell of copper when the K shell is already occupied by two electrons. The analysis of the first three months of collected data (in 2018) is presented. The obtained result represents the best bound on the Pauli Exclusion Principle violation probability which fulfills the Messiah–Greenberg rule. 相似文献
85.
Alexey V. Novikov Mihail V. Shaleev Dmitry N. Lobanov Artem N. Yablonsky Nikolay V. Vostokov Zaharij F. Krasilnik 《Physica E: Low-dimensional Systems and Nanostructures》2004,23(3-4):416
The photoluminescence spectra of GeSi/Si (0 0 1) self-assembled islands produced by solid source molecular beam epitaxy in a wide range (460–700°C) of growth temperatures were investigated. The results showed a blue shift of the island-related photoluminescence peak with a growth temperature lowering from 600°C to 550°C. The observed blue shift of the island photoluminescence peak is associated with a sharp decrease in the average height of the island, which occurs through a change of its shape from dome to hut as the growth temperature lowers from 600°C to 550°C. 相似文献
86.
We present necessary and sufficient conditions for uniform exponential expansiveness of discrete skew-product flows, in terms
of uniform complete admissibility of the pair (c
0(N, X), c
0(N, X)). We give discrete and continuous characterizations for uniform exponential expansiveness of linear skew-product flows,
using the uniform complete admissibility of the pairs (c
0(N, X), c
0(N, X)) and (C
0(R
+, X), C
0(R
+, X)), respectively. We generalize an expansiveness theorem due to Van Minh, R?biger and Schnaubelt, for the case of linear skew-product
flows. 相似文献
87.
Dumitrescu Mihail Saarinen Mika Guina Mircea Komsa Hannu Pessa Markus 《Optical and Quantum Electronics》2003,35(6):589-613
Resonant cavity light emitting diodes (RC-LEDs) and vertical cavity surface emitting lasers (VCSELs) for the red wavelength range are presented in the paper. A wide variety of simulation tools were employed in the device design and optimization and the good agreement between simulations and measurements enabled effective device development. Our red wavelength range RC-LEDs were mainly intended for short-haul communication systems based on polymethyl methacrylate plastic optical fiber and were optimized accordingly. They are achieving, under different structure and working regime variants, high output power (15 mW), high external efficiency (9.5%), record small-signal modulation bandwidth (f
-3dB
up to 350 MHz), error-free back-to-back transmission rates beyond 622 Mbits/s, adjustable far-field pattern and good POF coupling efficiency with reasonably wide tolerances and without using auxiliary optics. In view of the possible use of graded-index POFs, free-space transmission and other high bandwidth or high spectral purity applications, VCSELs in the red wavelength range were also realized. They have achieved sub-milliamp room-temperature (RT) continuous-wave (CW) lasing for an 8 m diameter emission window and exhibited an external quantum efficiency of 6.65% for 10 m devices in RT CW operation. The VCSEL structures were far from optimal – not even incorporating all the RC-LED structure refinements – and significant improvement in performance characteristics are predicted for the optimized layer structure. 相似文献
88.
It is shown that the correctly written “1/k4” propagator in four space-time dimensions leads to a consistent pertubative expansion of a superrenormalizable (asymptotically free) abelian gauge model. Confinement is found in any order of perturbation theory. A discussion of the physical space is sketched and the violation of asymptotic completeness is pointed out. 相似文献
89.
Adrian–Mihail Stoica 《PAMM》2007,7(1):1061101-1061102
The aim of this paper is to present a design methodology for an observer–based fault detection filter. This approach allows to compute a filter gain such that both fault detection and disturbance attenuation requirements are accomplished. The developments are based on H∞ optimization in the discrete–time framework. The existence conditions for the observer–based detection filter are expressed in terms of feasibility of a system of matrix inequalities. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
90.
Mihail N. Popescu William E. Uspal Siegfried Dietrich 《The European physical journal. Special topics》2016,225(11-12):2189-2206
Chemically active colloids locally change the chemical composition of their solvent via catalytic reactions which occur on parts of their surface. They achieve motility by converting the released chemical free energy into mechanical work through various mechanisms, such as phoresis. Here we discuss the theoretical aspects of self-diffusiophoresis, which – despite being one of the simplest motility mechanisms – captures many of the general features characterizing self-phoresis, such as self-generated and maintained hydrodynamic flows “driven” by surface activity induced inhomogeneities in solution. By studying simple examples, which provide physical insight, we highlight the complex phenomenology which can emerge from self-diffusiophoresis. 相似文献